ethyl 3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase编号: 196363
• 分子式: C19H22O5
• 平均质量: 330.37498
• 单一同位素质量: 330.1467238
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C19H22O5/c1-5-22-18(20)9-8-16-13(4)15-7-6-14(23-11-12(2)3)10-17(15)24-19(16)21/h6-7,10H,2,5,8-9,11H2,1,3-4H3
• InChIKey: WSFGUGWPDSYPTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC传统名: ethyl 3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanoate

登记号

• PubChem SID: 164252273
• PubChem CID: 907322

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.366842
• LogD (pH = 7.4): 3.366842
• Log P: 3.366842
• 摩尔折射率: 90.4807 cm^3
• 极化性: 35.317528 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds